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CHEMDIV-ZINC04077544

 MMsINC code: MMs00925106
Type: Neutral
Formula: C13H16N2O3
SMILES:   OC(=O)c1ncccc1C(=O)NC1CCCCC1
InChI:   InChI=1/C13H16N2O3/c16-12(15-9-5-2-1-3-6-9)10-7-4-8-14-11(10)13(17)18/h4,7-9H,1-3,5-6H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.86633  SlogP: 1.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674593  Sterimol/B1: 2.51572  Sterimol/B2: 2.85585  Sterimol/B3: 3.84522
  Sterimol/B4: 7.21369  Sterimol/L: 14.2034 
 
 Surface and Volume Properties
  Accessible surface: 469.074  Positive charged surface: 323.249  Negative charged surface: 145.825  Volume: 236.25
  Hydrophobic surface: 335.421  Hydrophilic surface: 133.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00925107
CHEMDIV-ZINC04077544